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39 #ifndef TDHF_DYNAMICS_HEADER
40 #define TDHF_DYNAMICS_HEADER
Treal template_blas_sqrt(Treal x)
void do_conjugate()
Definition: tdhf_dynamics.cc:218
Wrapper routines for different parts of the integral code, including conversion of matrices from/to t...
int noOfBasisFuncs
Definition: basisinfo.h:120
Constants for the number pi and some related numbers like sqrt(pi).
mat::SizesAndBlocks size_block_info
Definition: tdhf_dynamics.cc:172
static void get_Fock_matrix_in_ort_basis(const BasisInfoStruct &basisInfo, const IntegralInfo &integralInfo, const JK::ExchWeights &CAM_params, const JK::Params &J_K_params, normalMatrix &F_ort, const normalMatrix &D_ort, const triangMatrix &invCholFactor, const symmMatrix &H_core_Matrix, const mat::SizesAndBlocks &size_block_info, const symmMatrix &refFockMatrix, std::vector< int > const &permutationHML, std::vector< int > const &inversePermutationHML, bool realPart)
Definition: tdhf_dynamics.cc:67
int compute_operator_matrix_sparse_symm(const BasisInfoStruct &basisInfo, int pow_x, int pow_y, int pow_z, symmMatrix &A_symm, std::vector< int > const &permutationHML)
Definition: integral_matrix_wrappers.cc:522
#define LOG_CAT_ERROR
Definition: output.h:47
Definition: electron_dynamics.h:47
double ergo_real
Definition: realtype.h:69
void do_tdhf_dynamics(const BasisInfoStruct &basisInfo, const IntegralInfo &integralInfo, const Molecule &molecule, const Molecule &extraCharges, const SCF::MatOptions &matOpts, const JK::ExchWeights &CAM_params, const JK::Params &J_K_params, const symmMatrix &FockMatrix, const symmMatrix &densityMatrix, const symmMatrix &S_symm, const triangMatrix &invCholFactor, const ED::Params ¶ms)
Definition: tdhf_dynamics.cc:354
normalMatrix im
Definition: tdhf_dynamics.cc:171
MatrixSymmetric< real, matri > symmMatrix
Definition: test_LanczosSeveralLargestEig.cc:69
void product(const ComplexMatrix &X, const ComplexMatrix &Y)
Definition: tdhf_dynamics.cc:182
int compute_J_by_boxes_sparse(const BasisInfoStruct &basisInfo, const IntegralInfo &integralInfo, const JK::Params &J_K_params, symmMatrix &J, const symmMatrix &densityMatrix_sparse, std::vector< int > const &permutationHML)
Definition: integral_matrix_wrappers.cc:596
normalMatrix re
Definition: tdhf_dynamics.cc:170
void rescale(ergo_real a)
Definition: tdhf_dynamics.cc:201
Definition: basisinfo.h:112
int getNoOfAtoms() const
Definition: molecule.h:114
Simple atom representation by its charge and cartesian coordinates.
Definition: molecule.h:51
static void compute_exp_of_matrix(ComplexMatrix &U, const ComplexMatrix &X, mat::SizesAndBlocks size_block_info, int n, std::vector< int > const &inversePermutationHML)
Definition: tdhf_dynamics.cc:290
int compute_h_core_matrix_sparse(const IntegralInfo &integralInfo, const Molecule &molecule, const Molecule &extraCharges, ergo_real electric_field_x, ergo_real electric_field_y, ergo_real electric_field_z, const BasisInfoStruct &basisInfo, symmMatrix &H_core_Matrix_sparse, ergo_real threshold_integrals_1el, int noOfThreadsForV, ergo_real boxSizeForVT, ergo_real &result_nuclearRepulsionEnergy, mat::SizesAndBlocks const &matrix_size_block_info, std::vector< int > const &permutationHML, int const create_dipole_mtx, std::vector< int > const *const inversePermutationHML, std::string const *const calculation_identifier, std::string const *const method_and_basis_set)
Definition: scf_utils.cc:457
Definition: integrals_2el.h:45
Treal template_blas_fabs(Treal x)
Code for classes containing various options related to self-consistent field (SCF) calculations.
An object respresenting the configuration of the matrix library.
Definition: scf.h:276
void sum(const ComplexMatrix &X, const ComplexMatrix &Y)
Definition: tdhf_dynamics.cc:197
MatrixGeneral< real, matri > normalMatrix
Definition: test_LanczosSeveralLargestEig.cc:71
MatrixTriangular< real, matri > triangMatrix
Definition: test_LanczosSeveralLargestEig.cc:70
#define pi
Definition: pi.h:57
void copy(const ComplexMatrix &X)
Definition: tdhf_dynamics.cc:178
std::vector< int > inversePermutationHML
Definition: scf.h:279
Various utilities used by self-consistent field (SCF) code. For example, interface routines convertin...
Contains coefficients needed for quick integral evaluation.
Definition: integral_info.h:94
static void get_curr_electric_field(ergo_real *electricField, ergo_real t)
Definition: tdhf_dynamics.cc:330
void initialize(mat::SizesAndBlocks szblinfo)
Definition: tdhf_dynamics.cc:173
ergo_real max_time
Definition: electron_dynamics.h:48
void print_matrix(std::vector< ergo_real > const &A)
Definition: random_matrices.cc:52
Code for explicit computation of 4-index 2-electron integrals.
Treal template_blas_sin(Treal x)
void print(int area, const char *routine)
Definition: utilities.h:111
#define LOG_AREA_ED
Definition: output.h:65
const Atom & getAtom(int i) const
Definition: molecule.h:113
Xtrans< TX > transpose(TX const &A)
Transposition.
Definition: matrix_proxy.h:131
#define LOG_CAT_INFO
Definition: output.h:49
void add(const ComplexMatrix &X, ergo_real a)
Definition: tdhf_dynamics.cc:214
std::vector< int > permutationHML
Definition: scf.h:278
Header file with typedefs for matrix and vector types. The levels of hierarchic matrices are defined ...
Code for setting up basis functions starting from shells.
void do_tdhf_dynamics(const BasisInfoStruct &basisInfo, const IntegralInfo &integralInfo, const Molecule &molecule, const Molecule &extraCharges, const SCF::MatOptions &matOpts, const JK::ExchWeights &CAM_params, const JK::Params &J_K_params, const symmMatrix &FockMatrix, const symmMatrix &densityMatrix, const symmMatrix &S_symm, const triangMatrix &invCholFactor, const ED::Params ¶ms)
Definition: tdhf_dynamics.cc:354
Definition: integral_info.h:148
static void compute_U_X_Udagger(ComplexMatrix &result, const ComplexMatrix &U, const ComplexMatrix &X, mat::SizesAndBlocks size_block_info)
Definition: tdhf_dynamics.cc:315
Implementation of TDHF electron dynamics, explicitly propagating the electron density in time in the ...
ergo_real charge
Definition: molecule.h:52
Representation of a molecule as a set of nuclei and total charge.
Definition: molecule.h:87
Describes dimensions of matrix and its blocks on all levels.
Definition: SizesAndBlocks.h:45
mat::SizesAndBlocks size_block_info
Definition: scf.h:277
int compute_K_by_boxes_sparse_nosymm(const BasisInfoStruct &basisInfo, const IntegralInfo &integralInfo, const JK::ExchWeights &CAM_params, const JK::Params &J_K_params, normalMatrix &K, normalMatrix &densityMatrix_sparse, std::vector< int > const &permutationHML, std::vector< int > const &inversePermutationHML)
Definition: integral_matrix_wrappers.cc:892
static ergo_real vectorLength(ergo_real x, ergo_real y, ergo_real z)
Definition: tdhf_dynamics.cc:349
void rescale_im(ergo_real a)
Definition: tdhf_dynamics.cc:205
ergo_real coords[3]
Definition: molecule.h:53
Parameters related to TDHF electron dynamics.
void do_output(int logCategory, int logArea, const char *format,...)
Definition: output.cc:53
ergo_real timestep
Definition: electron_dynamics.h:49
Definition: tdhf_dynamics.cc:169
Time-measuring class.
Definition: utilities.h:80
Functionality for writing output messages to a text file.